PolyMetriX v0.2.0
New Features
Polymer Class Splitter
- Added dedicated splitter for polymer classes enabling precise data partitioning based on polymer types
- Joins existing splitting strategies (Random, LOCOCV, Tg-Based)
Terminal Group Functionality
- Support for incorporating terminal groups on side chains and backbones
- Quantifies interaction potentials including polarity, reactivity, and chemical contributions
Comparator Module
- Improved mixture analysis capabilities for polymer-organic systems
- Calculates aligned featurizers for polymer-organic mixtures
- Supports compatibility assessments and predictive modeling for polymer-drug and polymer-solvent formulations
Improvements
- Featurizers: Refined with explicit terminal group integration
- Polymer-organic mixtures: Strengthened integration of molecular components (SMILES) with polymers
- Benchmarking: Maintains performance advantages against PolyBERT and Morgan fingerprints
- Dataset: 7,367 curated Tg data points optimized for new features
- Compatibility: Full support for Scikit-learn and PyTorch workflows
Technical Details
The release focuses on practical enhancements for polymer informatics workflows, particularly improving model robustness and interaction predictions in digital polymer chemistry applications.
See the updated API reference and documentation for implementation details.